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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02388

Anthranoyllycoctonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02388
RECORD_TITLE: Anthranoyllycoctonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Anthranoyllycoctonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C32H46N2O8
CH$EXACT_MASS: 586.732
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22-,23?,24+,25?,26+,28?,29+,30-,31+,32-/m1/s1
CH$LINK: CAS 22413-78-1
CH$LINK: CHEMSPIDER 390313
CH$LINK: INCHIKEY NNDHDYDFEDRMGH-RCGFYQRGSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0000090000-2968958b5a9c097517cc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  586.4 1.33 1
  586.5 3.56 3
  586.6 7.53 7
  586.7 14.01 13
  586.8 24.3 24
  586.9 39.38 39
  587.0 58.07 58
  587.1 76.6 76
  587.2 90.97 90
  587.3 99.22 99
  587.4 100.0 99
  587.5 90.28 90
  587.6 68.17 68
  587.7 38.74 38
  587.8 13.08 13
  587.9 0.41 0
//

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